[
  {
    "molid": "mol29801",
    "smiles": "CCCCNC1CCC(C(=O)OCCN(CC)CC)CC1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCCN(CC)CC)CC1",
        "std_free_energy": -8.090911865234375,
        "relative_population": 0.7592365786200067
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCCN[C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1",
        "std_free_energy": -6.931673526763916,
        "relative_population": 0.23819152766796575
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CCCC[NH2+][C@H]1CC[C@@H](C(=O)OCC[NH+](CC)CC)CC1",
        "std_free_energy": -12.214227676391602,
        "relative_population": 0.999951712540122
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.49,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]